sulcotrione_CONF14_octanol

Title:	sulcotrione_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376639
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClO5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
sulcotrione_CONF14_octanol
Cl	0.478694	1.082431	-1.948694
S	-4.321436	0.074274	0.307633
O	4.236682	-1.693272	-0.686406
O	1.245025	1.258506	1.385303
O	1.814487	-2.272400	-0.625022
O	-4.786492	-0.422206	1.599387
O	-4.520391	1.481857	-0.026854
C	2.618609	-0.227155	0.195857
C	4.793142	1.414157	1.127089
C	5.069097	0.374429	0.055531
C	3.434207	2.059960	0.910338
C	3.925706	-0.556866	-0.142120
C	2.329013	1.039301	0.876874
C	1.571731	-1.152869	-0.163007
C	0.125403	-0.793142	-0.029338
C	-2.582693	-0.281515	0.171520
C	-0.471706	0.182547	-0.820088
C	-0.665862	-1.530750	0.840737
C	-1.823219	0.454781	-0.725226
C	-2.021973	-1.274508	0.957263
C	-5.051494	-0.916552	-0.971910
H	-0.214522	-2.300868	1.452366
H	4.828345	0.946199	2.113651
H	5.575563	2.172564	1.109126
H	5.968993	-0.202704	0.275255
H	5.243264	0.864424	-0.910356
H	3.421087	2.581387	-0.054538
H	3.215071	2.799949	1.680273
H	-2.266408	1.227027	-1.340061
H	-2.619356	-1.846396	1.653999
H	-4.651885	-0.621225	-1.940236
H	-4.844024	-1.968424	-0.784543
H	-6.128096	-0.742876	-0.948693
H	3.394515	-2.227239	-0.791501

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.728237
S2	O7	1.460395
S2	C16	1.779983
S2	O6	1.459931
S2	C21	1.775374
O3	C12	1.297834
O3	H34	1.002702
O4	C13	1.217202
O5	C14	1.235208
C8	C12	1.389763
C8	C14	1.442804
C8	C13	1.466820
C9	H24	1.089810
C9	H23	1.092487
C9	C11	1.520114
C9	C10	1.518362
C10	H26	1.096981
C10	C12	1.487857
C10	H25	1.091409
C11	H27	1.096834
C11	C13	1.504765
C11	H28	1.090140
C14	C15	1.496374
C15	C18	1.388235
C15	C17	1.390609
C16	C19	1.386754
C16	C20	1.384859
C17	C19	1.381918
C18	C20	1.385018
C18	H22	1.082072
C19	H29	1.082036
C20	H30	1.081371
C21	H31	1.088375
C21	H32	1.088386
C21	H33	1.090768

Solvation input


CPCM Dielectric	-0.04236601Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1775.97195498	Eh
Nuclear Repulsion	2005.55095131	Eh
Electronic Energy	-3781.52290629	Eh
One Electron Energy	-6425.04369758	Eh
Two Electron Energy	2643.52079129	Eh
Potential Energy	-3546.62014529	Eh
Kinetic Energy	1770.64819031	Eh
Virial Ratio	2.00300668
Dispersion correction	-0.018121987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.95242	-7.05023	2.90219
y	-0.85872	-0.19202	-1.05074
z	4.18235	-5.59112	-1.40877
μ [Debye]			8.62392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1775.97195498	Eh
Final Single Point Energy	-1775.99007696
CPCM Dielectric	-0.04236601	Eh
Nuclear Repulsion	2005.55095131	Eh
Dispersion correction	-0.018121987	Eh

Report data

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